ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C16H17ClN2O3S — CID 5101515

IUPACethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CCl)nc1C
InChIInChI=1S/C16H17ClN2O3S/c1-3-22-15(21)14-11(2)18-16(23-14)19(13(20)9-17)10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
InChIKeyREXGLWRHWZJEBZ-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5101515) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID5101515
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Nameethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CCl)nc1C
InChIInChI=1S/C16H17ClN2O3S/c1-3-22-15(21)14-11(2)18-16(23-14)19(13(20)9-17)10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
InChIKeyREXGLWRHWZJEBZ-UHFFFAOYSA-N
XLogP3.40
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 5101515) is ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CCl)nc1C.
What is the InChIKey of ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is REXGLWRHWZJEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-3-22-15(21)14-11(2)18-16(23-14)19(13(20)9-17)10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 352.84 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-(2-chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5101515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).